6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene

C26H34F2 — CID 20808175

About 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene

6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene (PubChem CID 20808175) has the molecular formula C26H34F2 and a molecular weight of 384.55 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene
• PubChem CID: 20808175
• Molecular Formula: C26H34F2
• Molecular Weight: 384.55 g/mol
• Exact Mass: 384.26
• IUPAC Name: 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene
• SMILES: CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4c(F)c(F)ccc4c3)CCC2C1
• InChI: InChI=1S/C26H34F2/c1-2-3-4-5-6-18-7-8-20-16-21(10-9-19(20)15-18)22-11-13-24-23(17-22)12-14-25(27)26(24)28/h11-14,17-21H,2-10,15-16H2,1H3/t18-,19?,20-,21?/m1/s1
• InChIKey: OAYRRFUJJYOEBV-NFYVFUGESA-N
• XLogP: 8.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.55
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene?

The IUPAC name of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene (CID 20808175) is 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene.

What is the SMILES notation for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene?

The canonical SMILES for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene is CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4c(F)c(F)ccc4c3)CCC2C1.

What is the InChIKey of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene?

The InChIKey is OAYRRFUJJYOEBV-NFYVFUGESA-N. The full InChI is InChI=1S/C26H34F2/c1-2-3-4-5-6-18-7-8-20-16-21(10-9-19(20)15-18)22-11-13-24-23(17-22)12-14-25(27)26(24)28/h11-14,17-21H,2-10,15-16H2,1H3/t18-,19?,20-,21?/m1/s1.

What are the key properties of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene?

6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene has a molecular weight of 384.55 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene is sourced from PubChem (CID 20808175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).